N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide

C23H23F5N8O — CID 157024551

About N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide

N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide (PubChem CID 157024551) has the molecular formula C23H23F5N8O and a molecular weight of 522.48 g/mol. Its IUPAC name is N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide
• PubChem CID: 157024551
• Molecular Formula: C23H23F5N8O
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide
• SMILES: Cc1cc(Nc2nccn3c(-c4cn(CCF)nc4C(F)(F)F)cnc23)cc(F)c1C(=O)N[C@H](C)CN
• InChI: InChI=1S/C23H23F5N8O/c1-12-7-14(8-16(25)18(12)22(37)32-13(2)9-29)33-20-21-31-10-17(36(21)6-4-30-20)15-11-35(5-3-24)34-19(15)23(26,27)28/h4,6-8,10-11,13H,3,5,9,29H2,1-2H3,(H,30,33)(H,32,37)/t13-/m1/s1
• InChIKey: DOAVFRFJRWDBGY-CYBMUJFWSA-N
• XLogP: 3.85
• TPSA: 115.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide?

The IUPAC name of N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide (CID 157024551) is N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide.

What is the SMILES notation for N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide?

The canonical SMILES for N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide is Cc1cc(Nc2nccn3c(-c4cn(CCF)nc4C(F)(F)F)cnc23)cc(F)c1C(=O)N[C@H](C)CN.

What is the InChIKey of N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide?

The InChIKey is DOAVFRFJRWDBGY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23F5N8O/c1-12-7-14(8-16(25)18(12)22(37)32-13(2)9-29)33-20-21-31-10-17(36(21)6-4-30-20)15-11-35(5-3-24)34-19(15)23(26,27)28/h4,6-8,10-11,13H,3,5,9,29H2,1-2H3,(H,30,33)(H,32,37)/t13-/m1/s1.

What are the key properties of N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide?

N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide has a molecular weight of 522.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-aminopropan-2-yl]-2-fluoro-4-[[3-[1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-6-methylbenzamide is sourced from PubChem (CID 157024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).